GENERAL INFO

Title: 000144664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -709.579387512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3583 0.0000 0.0000 2.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9512 -56.4519 -63.6593 -0.0003 0.0003 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -709.579367385 Eh
Zero-point correction 0.180123 Eh
Thermal correction to Energy 0.188399 Eh
Thermal correction to Enthalpy 0.189343 Eh
Thermal correction to Gibbs Free Energy 0.146909 Eh
Sum of electronic and zero-point Energies -709.399245 Eh
Sum of electronic and thermal Energies -709.390968 Eh
Sum of electronic and thermal Enthalpies -709.390024 Eh
Sum of electronic and thermal Free Energies -709.432458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3584 0.0000 0.0001 2.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3261 -56.4541 -63.6573 0.0001 0.0001 0.1199

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